CID 3000315

125057-06-9

Structural Information

Molecular Formula
C13H14N2O3S2
SMILES
C1=CC=C(C=C1)SC2=CC(=O)NC(=S)N2COCCO
InChI
InChI=1S/C13H14N2O3S2/c16-6-7-18-9-15-12(8-11(17)14-13(15)19)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,19)
InChIKey
JKGGSNAHULFEHC-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05188 163.9
[M+Na]+ 333.03382 173.2
[M-H]- 309.03732 165.3
[M+NH4]+ 328.07842 175.5
[M+K]+ 349.00776 165.0
[M+H-H2O]+ 293.04186 156.4
[M+HCOO]- 355.04280 173.4
[M+CH3COO]- 369.05845 195.9
[M+Na-2H]- 331.01927 164.8
[M]+ 310.04405 166.7
[M]- 310.04515 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.